seq stringlengths 9 7.18k | smiles stringlengths 1 1.98k | affinity_uM float32 0 1M | neg_log10_affinity_M float32 0 15 | smiles_can stringlengths 1 2.02k | affinity float32 -4.17 5.45 |
|---|---|---|---|---|---|
MGFTSLGLSAPILKAVEEQGYSTPSPIQLQAIPAVIEGKDVMAAAQTGTGKTAGFTLPLLERLSNGPKRKFNQVRALVLTPTRELAAQVHESVEKYSKNLPLTSDVVFGGVKVNPQMQRLRRGVDVLVATPGRLLDLANQNAIKFDQLEILVLDEADRMLDMGFIHDIKKILAKLPKNRQNLLFSATFSDEIRQLAKGLVKDPVEISVAKRNTTAETVEQSVYVMDKGRKPKVLTKLIKDNDWKQVLVFSKTKHGANRLAKTLEEKGVSAAAIHGNKSQGARTKALANFKSGQVRVLVATDIAARGLDIEQLPQVINVDL... | Cn1cncc1CN1CC(Cc2cc(ccc12)[N+]#[C-])N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cccnc1 | 0.025 | 7.60206 | [C-]#[N+]c1ccc2c(c1)CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cccnc1)CN2Cc1cncn1C | 0.702632 |
MGFTSLGLSAPILKAVEEQGYSTPSPIQLQAIPAVIEGKDVMAAAQTGTGKTAGFTLPLLERLSNGPKRKFNQVRALVLTPTRELAAQVHESVEKYSKNLPLTSDVVFGGVKVNPQMQRLRRGVDVLVATPGRLLDLANQNAIKFDQLEILVLDEADRMLDMGFIHDIKKILAKLPKNRQNLLFSATFSDEIRQLAKGLVKDPVEISVAKRNTTAETVEQSVYVMDKGRKPKVLTKLIKDNDWKQVLVFSKTKHGANRLAKTLEEKGVSAAAIHGNKSQGARTKALANFKSGQVRVLVATDIAARGLDIEQLPQVINVDL... | Cn1cncc1CN1CC(Cc2cc(ccc12)[N+]#[C-])N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccncc1 | 1 | 6 | [C-]#[N+]c1ccc2c(c1)CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccncc1)CN2Cc1cncn1C | -0.324415 |
MGFTSLGLSAPILKAVEEQGYSTPSPIQLQAIPAVIEGKDVMAAAQTGTGKTAGFTLPLLERLSNGPKRKFNQVRALVLTPTRELAAQVHESVEKYSKNLPLTSDVVFGGVKVNPQMQRLRRGVDVLVATPGRLLDLANQNAIKFDQLEILVLDEADRMLDMGFIHDIKKILAKLPKNRQNLLFSATFSDEIRQLAKGLVKDPVEISVAKRNTTAETVEQSVYVMDKGRKPKVLTKLIKDNDWKQVLVFSKTKHGANRLAKTLEEKGVSAAAIHGNKSQGARTKALANFKSGQVRVLVATDIAARGLDIEQLPQVINVDL... | Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(CC(=O)NC(C)(C)C)S(=O)(=O)Cc1ccc(F)cc1 | 0.042 | 7.376751 | Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)Cc2ccc(F)cc2)Cc2cc(C#N)ccc21 | 0.558191 |
MGFTSLGLSAPILKAVEEQGYSTPSPIQLQAIPAVIEGKDVMAAAQTGTGKTAGFTLPLLERLSNGPKRKFNQVRALVLTPTRELAAQVHESVEKYSKNLPLTSDVVFGGVKVNPQMQRLRRGVDVLVATPGRLLDLANQNAIKFDQLEILVLDEADRMLDMGFIHDIKKILAKLPKNRQNLLFSATFSDEIRQLAKGLVKDPVEISVAKRNTTAETVEQSVYVMDKGRKPKVLTKLIKDNDWKQVLVFSKTKHGANRLAKTLEEKGVSAAAIHGNKSQGARTKALANFKSGQVRVLVATDIAARGLDIEQLPQVINVDL... | Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(CC(=O)NC(C)(C)C)S(=O)(=O)c1nccn1C | 0.008 | 8.09691 | Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2nccn2C)Cc2cc(C#N)ccc21 | 1.01987 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cnc(c1)S(=O)(=O)N(CC(=O)OC(C)(C)C)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N | 0.0012 | 8.920818 | Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 | 1.54806 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | CC(=C)CN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1cn(C)cn1 | 0.0007 | 9.154902 | C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 | 1.698126 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cnc(c1)S(=O)(=O)N(CC(Br)=C)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N | 0.0008 | 9.09691 | C=C(Br)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 | 1.660949 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cnc(c1)S(=O)(=O)N(CC(=O)NC(C)(C)C)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N | 0.0015 | 8.823909 | Cn1cnc(S(=O)(=O)N(CC(=O)NC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 | 1.485933 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cnc(c1)S(=O)(=O)N(Cc1ccccc1)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N | 0.0012 | 8.920818 | Cn1cnc(S(=O)(=O)N(Cc2ccccc2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 | 1.54806 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cc1ccccc1CN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1cn(C)cn1 | 0.0034 | 8.468521 | Cc1ccccc1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1 | 1.258102 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cnc(c1)S(=O)(=O)N(CC1CCN(CC1)C(=O)OC(C)(C)C)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N | 0.0032 | 8.49485 | Cn1cnc(S(=O)(=O)N(CC2CCN(C(=O)OC(C)(C)C)CC2)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 | 1.274981 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cnc(c1)S(=O)(=O)N(Cc1ccc2ccccc2c1Br)C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N | 1 | 6 | Cn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1 | -0.324415 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(Cc1ccccn1)S(=O)(=O)c1ccccn1 | 0.0038 | 8.420217 | Cn1cncc1CN1CC(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 | 1.227135 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cc1onc(c1CN(C1CN(Cc2cncn2C)c2ccc(cc2C1)C#N)S(=O)(=O)c1ccccn1)-c1ccccc1 | 0.003 | 8.522879 | Cc1onc(-c2ccccc2)c1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1 | 1.292949 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(Cc1ccc2ccccc2c1Br)S(=O)(=O)c1ccccn1 | 0.44 | 6.356547 | Cn1cncc1CN1CC(N(Cc2ccc3ccccc3c2Br)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 | -0.09584 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(Cc1cc2nsnc2cc1Cl)S(=O)(=O)c1ccccn1 | 0.01 | 8 | Cn1cncc1CN1CC(N(Cc2cc3nsnc3cc2Cl)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21 | 0.957743 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1CN1CC(Cc2cc(ccc12)[N+]#[C-])N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccccn1 | 0.0018 | 8.744727 | [C-]#[N+]c1ccc2c(c1)CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccccn1)CN2Cc1cncn1C | 1.435172 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1CN1CC(Cc2cc(ccc12)[N+]#[C-])N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cccnc1 | 0.006 | 8.221848 | [C-]#[N+]c1ccc2c(c1)CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cccnc1)CN2Cc1cncn1C | 1.099965 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1CN1CC(Cc2cc(ccc12)[N+]#[C-])N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccncc1 | 0.16 | 6.79588 | [C-]#[N+]c1ccc2c(c1)CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccncc1)CN2Cc1cncn1C | 0.185807 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(CC(=O)NC(C)(C)C)S(=O)(=O)Cc1ccc(F)cc1 | 0.0076 | 8.119186 | Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)Cc2ccc(F)cc2)Cc2cc(C#N)ccc21 | 1.034151 |
MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1CN1CC(Cc2cc(ccc12)C#N)N(CC(=O)NC(C)(C)C)S(=O)(=O)c1nccn1C | 0.005 | 8.30103 | Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2nccn2C)Cc2cc(C#N)ccc21 | 1.150727 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | CS(=O)c1ccc(cc1)-c1nc(c([nH]1)-c1ccc(F)cc1)-c1ccncc1 | 0.29 | 6.537602 | CS(=O)c1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 | 0.02023 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Nc1ncccc1OCc1ccccc1 | 1,300 | 2.886057 | Nc1ncccc1OCc1ccccc1 | -2.320698 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | C(Oc1cccnc1)c1ccccc1 | 1,000 | 3 | c1ccc(COc2cccnc2)cc1 | -2.247652 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Nc1ncccc1OCc1c(Cl)cccc1Cl | 109 | 3.962574 | Nc1ncccc1OCc1c(Cl)cccc1Cl | -1.630566 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Nc1ncccc1OCc1cccc2ccccc12 | 44 | 4.356547 | Nc1ncccc1OCc1cccc2ccccc12 | -1.377998 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | OCCNc1ccc(OCc2c(Cl)cccc2Cl)cn1 | 200 | 3.69897 | OCCNc1ccc(OCc2c(Cl)cccc2Cl)cn1 | -1.799557 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | CC(C)(CO)Nc1ccc(OCc2c(Cl)cccc2Cl)cn1 | 24 | 4.619789 | CC(C)(CO)Nc1ccc(OCc2c(Cl)cccc2Cl)cn1 | -1.209239 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Clc1ccc(NC(=O)c2ccccc2)cc1COc1cccnc1 | 30 | 4.522879 | O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)c1ccccc1 | -1.271366 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Fc1cc(cc(c1)C(=O)Nc1ccc(Cl)c(COc2cccnc2)c1)N1CCOCC1 | 0.065 | 7.187087 | O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)c1cc(F)cc(N2CCOCC2)c1 | 0.436601 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)[nH]n1 | 0.35 | 6.455932 | CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)[nH]n1 | -0.032127 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | C(Cc1ccncc1)c1c[nH]c2ccccc12 | 35 | 4.455932 | c1ccc2c(CCc3ccncc3)c[nH]c2c1 | -1.314284 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | C(Cc1ccncn1)c1c[nH]c2ccccc12 | 720 | 3.142668 | c1ccc2c(CCc3ccncn3)c[nH]c2c1 | -2.156191 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Clc1nccc(CCc2c[nH]c3ccccc23)n1 | 120 | 3.920819 | Clc1nccc(CCc2c[nH]c3ccccc23)n1 | -1.657334 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | CC(C)(CO)Nc1nccc(CCc2c[nH]c3ccccc23)n1 | 1.5 | 5.823909 | CC(C)(CO)Nc1nccc(CCc2c[nH]c3ccccc23)n1 | -0.437303 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Fc1cc(cc(c1)C(=O)Nc1ccc2[nH]ccc2c1)N1CCOCC1 | 162 | 3.790485 | O=C(Nc1ccc2[nH]ccc2c1)c1cc(F)cc(N2CCOCC2)c1 | -1.740888 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Fc1cc(cc(c1)C(=O)Nc1ccc2[nH]cc(CCc3ccncc3)c2c1)N1CCOCC1 | 0.63 | 6.200659 | O=C(Nc1ccc2[nH]cc(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1 | -0.195776 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | C(Cn1ccc2ccccc12)c1ccncc1 | 185 | 3.732828 | c1ccc2c(c1)ccn2CCc1ccncc1 | -1.777851 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | Fc1cc(cc(c1)C(=O)Nc1ccc2ccn(CCc3ccncc3)c2c1)N1CCOCC1 | 0.34 | 6.468521 | O=C(Nc1ccc2ccn(CCc3ccncc3)c2c1)c1cc(F)cc(N2CCOCC2)c1 | -0.024056 |
MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVA... | CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)-c1ccccc1 | 0.196 | 6.707744 | CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)n1 | 0.129305 |
MGCGCSSHPEDDWMENIDVCENCHYPIVPLDGKGTLLIRNGSEVRDPLVTYEGSNPPASPLQDNLVIALHSYEPSHDGDLGFEKGEQLRILEQSGEWWKAQSLTTGQEGFIPFNFVAKANSLEPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQTQKPQKPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYME... | Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1 | 0.009 | 8.045757 | Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1 | 0.987077 |
MGCGCSSHPEDDWMENIDVCENCHYPIVPLDGKGTLLIRNGSEVRDPLVTYEGSNPPASPLQDNLVIALHSYEPSHDGDLGFEKGEQLRILEQSGEWWKAQSLTTGQEGFIPFNFVAKANSLEPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQTQKPQKPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYME... | Cc1cc(Nc2nc3ccc(cc3s2)C(=O)Nc2c(C)cccc2Cl)nc(C)n1 | 0.02 | 7.69897 | Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(C)n1 | 0.764759 |
MGCGCSSHPEDDWMENIDVCENCHYPIVPLDGKGTLLIRNGSEVRDPLVTYEGSNPPASPLQDNLVIALHSYEPSHDGDLGFEKGEQLRILEQSGEWWKAQSLTTGQEGFIPFNFVAKANSLEPEPWFFKNLSRKDAERQLLAPGNTHGSFLIRESESTAGSFSLSVRDFDQNQGEVVKHYKIRNLDNGGFYISPRITFPGLHELVRHYTNASDGLCTRLSRPCQTQKPQKPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYME... | Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(NCCO)n3)sc2c1 | 0.0005 | 9.30103 | Cc1cccc(Cl)c1NC(=O)c1ccc2nc(Nc3cccc(NCCO)n3)sc2c1 | 1.791806 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(O)=O | 1 | 6 | CSCC[C@H](NC(=O)[C@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O | -0.324415 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@H](Cc1ccc(C)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(O)=O | 2.2 | 5.657578 | CSCC[C@H](NC(=O)[C@H](Cc1ccc(C)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O | -0.543935 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@@H](Cc1ccc(C)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(O)=O | 4.3 | 5.366531 | CSCC[C@H](NC(=O)[C@@H](Cc1ccc(C)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O | -0.730518 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(O)=O | 0.1 | 7 | CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O | 0.316664 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(O)=O | 4.3 | 5.366531 | CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O | -0.730518 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@H](Cc1cc(C)c(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(O)=O | 2.5 | 5.60206 | CSCC[C@H](NC(=O)[C@H](Cc1cc(C)c(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O | -0.579526 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@@H](Cc1cc(C)c(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(O)=O | 10.5 | 4.978811 | CSCC[C@H](NC(=O)[C@@H](Cc1cc(C)c(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O | -0.979078 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(O)=O | 4.3 | 5.366531 | CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O | -0.730518 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(O)=O | 11.4 | 4.943095 | CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O | -1.001974 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC=O)C(C)C)C(O)=O | 10.3 | 4.987163 | CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC=O)C(C)C)C(=O)O | -0.973724 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC=O)C(C)C)C(O)=O | 100 | 4 | CSCC[C@H](NC(=O)[C@@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC=O)C(C)C)C(=O)O | -1.606573 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@H](Cc1cc(C)c(O)cc1C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC=O)C(C)C)C(O)=O | 5.5 | 5.259637 | CSCC[C@H](NC(=O)[C@H](Cc1cc(C)c(O)cc1C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC=O)C(C)C)C(=O)O | -0.799046 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@@H](Cc1cc(C)c(O)cc1C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC=O)C(C)C)C(O)=O | 10.2 | 4.9914 | CSCC[C@H](NC(=O)[C@@H](Cc1cc(C)c(O)cc1C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC=O)C(C)C)C(=O)O | -0.971007 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | COC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C | 20.4 | 4.69037 | COC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C | -1.163991 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | COC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C | 70.5 | 4.151811 | COC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(O)c(C)c1C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C | -1.50925 |
MAAADGVGEAAQGGDPGQPEPPPPPQPHPPPPPPQPPQEEAAAASPIDDGFLSLDSPTYVLYRDRPEWADIDPVPQNDGPNPVVQIIYSEKFQDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYISAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILTQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAILEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLE... | CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(O)=O | 0.6 | 6.221849 | CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O | -0.182192 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(Cl)cc1-c1ccccc1Cl)c1ccc(cc1)C#N | 0.0089 | 8.05061 | Cn1cncc1C(OCc1ccc(Cl)cc1-c1ccccc1Cl)c1ccc(C#N)cc1 | 0.990188 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(cc1)C#N | 0.0008 | 9.09691 | Cn1cncc1C(OCc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 | 1.660949 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(Cl)cc1-c1ccc(Cl)cc1)c1ccc(cc1)C#N | 0.0048 | 8.318759 | Cn1cncc1C(OCc1ccc(Cl)cc1-c1ccc(Cl)cc1)c1ccc(C#N)cc1 | 1.162092 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COc1cccc(c1)-c1cc(Cl)ccc1COC(c1cncn1C)c1ccc(cc1)C#N | 0.00091 | 9.040958 | COc1cccc(-c2cc(Cl)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1 | 1.625079 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | CCOc1cccc(c1)-c1cc(Cl)ccc1COC(c1cncn1C)c1ccc(cc1)C#N | 0.0011 | 8.958608 | CCOc1cccc(-c2cc(Cl)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1 | 1.572286 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1-c1ccccc1)C#N)c1ccc(cc1)C#N | 0.0013 | 8.886057 | Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccccc1)c1ccc(C#N)cc1 | 1.525775 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1-c1cccc2ccccc12)C#N)c1ccc(cc1)C#N | 0.00094 | 9.026872 | Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc2ccccc12)c1ccc(C#N)cc1 | 1.616049 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1-c1cccc2cccnc12)C#N)c1ccc(cc1)C#N | 0.0052 | 8.283997 | Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc2cccnc12)c1ccc(C#N)cc1 | 1.139807 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1-c1cccc(Cl)c1)C#N)c1ccc(cc1)C#N | 0.00087 | 9.060481 | Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1 | 1.637595 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COc1cccc(c1)-c1cc(ccc1COC(c1cncn1C)c1ccc(cc1)C#N)C#N | 0.00075 | 9.124939 | COc1cccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1 | 1.678917 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COc1cccc(c1)-c1cc(ccc1CO[C@@H](c1cncn1C)c1ccc(cc1)C#N)C#N | 0.00035 | 9.455932 | COc1cccc(-c2cc(C#N)ccc2CO[C@H](c2ccc(C#N)cc2)c2cncn2C)c1 | 1.89111 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COc1cccc(c1)-c1cc(ccc1CO[C@H](c1cncn1C)c1ccc(cc1)C#N)C#N | 0.021 | 7.677781 | COc1cccc(-c2cc(C#N)ccc2CO[C@@H](c2ccc(C#N)cc2)c2cncn2C)c1 | 0.751175 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1-c1ccc2OCOc2c1)C#N)c1ccc(cc1)C#N | 0.00087 | 9.060481 | Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)cc1 | 1.637595 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1-c1ccc2OC(F)(F)Oc2c1)C#N)c1ccc(cc1)C#N | 0.0011 | 8.958608 | Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1 | 1.572286 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | CCOc1cccc(c1)-c1cc(ccc1COC(c1cncn1C)c1ccc(cc1)C#N)C#N | 0.00069 | 9.161151 | CCOc1cccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1 | 1.702132 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1)C#N)c1ccc(C#N)c(c1)-c1cccc2ccccc12 | 0.0003 | 9.522879 | Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1 | 1.934028 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COCc1cccc(c1)-c1cc(ccc1COC(c1cncn1C)c1ccc(cc1)C#N)C#N | 0.00019 | 9.721247 | COCc1cccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1 | 2.061198 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COc1ccc(cc1)-c1cc(ccc1COC(c1cncn1C)c1ccc(cc1)C#N)C#N | 0.00096 | 9.017729 | COc1ccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1 | 1.610187 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | CCOc1ccc(cc1)-c1cc(ccc1COC(c1cncn1C)c1ccc(cc1)C#N)C#N | 0.0012 | 8.920818 | CCOc1ccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1 | 1.54806 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1-c1ccc(OC(F)(F)F)cc1)C#N)c1ccc(cc1)C#N | 0.00084 | 9.075721 | Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1 | 1.647365 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cc1ccc(cc1)-c1cc(ccc1COC(c1cncn1C)c1ccc(cc1)C#N)C#N | 0.0011 | 8.958608 | Cc1ccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1 | 1.572286 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1-c1cc(F)cc(F)c1)C#N)c1ccc(cc1)C#N | 0.00098 | 9.008774 | Cn1cncc1C(OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)cc1 | 1.604446 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COc1cccc(c1)-c1cc(ccc1COC(c1cncn1C)c1ccc(cc1)C#N)[N+]([O-])=O | 0.0011 | 8.958608 | COc1cccc(-c2cc([N+](=O)[O-])ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1 | 1.572286 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COc1cccc(c1)-c1cc(N)ccc1COC(c1cncn1C)c1ccc(cc1)C#N | 0.04 | 7.39794 | COc1cccc(-c2cc(N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1 | 0.571775 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COc1cccc(c1)-c1cc(NS(C)(=O)=O)ccc1COC(c1cncn1C)c1ccc(cc1)C#N | 0.035 | 7.455932 | COc1cccc(-c2cc(NS(C)(=O)=O)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1 | 0.608952 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COCC(=O)Nc1ccc(COC(c2cncn2C)c2ccc(cc2)C#N)c(c1)-c1cccc(OC)c1 | 0.011 | 7.958607 | COCC(=O)Nc1ccc(COC(c2ccc(C#N)cc2)c2cncn2C)c(-c2cccc(OC)c2)c1 | 0.931207 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COC(=O)c1ccc(COC(c2cncn2C)c2ccc(cc2)C#N)c(c1)-c1cccc(OC)c1 | 0.013 | 7.886056 | COC(=O)c1ccc(COC(c2ccc(C#N)cc2)c2cncn2C)c(-c2cccc(OC)c2)c1 | 0.884696 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COc1cccc(c1)-c1cc(ccc1COC(c1cncn1C)c1ccc(cc1)C#N)C(O)=O | 0.083 | 7.080922 | COc1cccc(-c2cc(C(=O)O)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1 | 0.368541 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COc1cccc(c1)-c1cc(C=O)ccc1COC(c1cncn1C)c1ccc(cc1)C#N | 0.0016 | 8.79588 | COc1cccc(-c2cc(C=O)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1 | 1.467965 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COc1cccc(c1)-c1cc(ccc1COC(c1cncn1C)c1ccc(Cl)cc1)C#N | 0.002 | 8.69897 | COc1cccc(-c2cc(C#N)ccc2COC(c2ccc(Cl)cc2)c2cncn2C)c1 | 1.405838 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | COc1cccc(c1)-c1cc(ccc1COC(c1cncn1C)c1ccc(C#N)c(Cl)c1)C#N | 0.00097 | 9.013228 | COc1cccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)c(Cl)c2)c2cncn2C)c1 | 1.607302 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1-c1cccc(Cl)c1)C#N)c1ccc(C#N)c(F)c1 | 0.00044 | 9.356547 | Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)c(F)c1 | 1.827397 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1-c1cccc(Cl)c1)C#N)c1ccc(cc1F)C#N | 0.00077 | 9.113509 | Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1F | 1.67159 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1-c1cccc(Cl)c1)C#N)c1ccc(cc1)C(F)(F)F | 0.0011 | 8.958608 | Cn1cncc1C(OCc1ccc(C#N)cc1-c1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1 | 1.572286 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cc1ncc(C(OCc2ccc(cc2-c2cccc(Cl)c2)C#N)c2ccc(cc2)C#N)n1C | 0.002 | 8.69897 | Cc1ncc(C(OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2ccc(C#N)cc2)n1C | 1.405838 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cc1ncc(C(OCc2ccc(cc2-c2ccc3OCOc3c2)C#N)c2ccc(cc2)C#N)n1C | 0.0016 | 8.79588 | Cc1ncc(C(OCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)c2ccc(C#N)cc2)n1C | 1.467965 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Clc1cccc(c1)-c1cc(ccc1COC(c1cncs1)c1ccc(cc1)C#N)C#N | 0.004 | 8.39794 | N#Cc1ccc(C(OCc2ccc(C#N)cc2-c2cccc(Cl)c2)c2cncs2)cc1 | 1.212854 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Clc1ccncc1C(OCc1ccc(cc1-c1ccc2OCOc2c1)C#N)c1ccc(cc1)C#N | 0.015 | 7.823909 | N#Cc1ccc(C(OCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)c2cnccc2Cl)cc1 | 0.844854 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1NS(=O)(=O)c1cccs1)C#N)c1ccc(cc1)C#N | 0.00088 | 9.055517 | Cn1cncc1C(OCc1ccc(C#N)cc1NS(=O)(=O)c1cccs1)c1ccc(C#N)cc1 | 1.634413 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1COC(c1cncn1C)c1ccc(cc1)C#N)C#N | 0.001 | 9 | Cc1ccc(S(=O)(=O)Nc2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1 | 1.598822 |
MAATEGVGEAAQGGEPGQPAQPPPQPHPPPPQQQHKEEMAAEAGEAVASPMDDGFVSLDSPSYVLYRDRAEWADIDPVPQNDGPNPVVQIIYSDKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLKSLQKDLHEEMNYITAIIEEQPKNYQVWHHRRVLVEWLRDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFKLWDNELQYVDQLLKEDVRNNSVWNQRYFVISNTTGYNDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSKYPNLLNQLLDLQPSHSSPYLIAFLVDIYE... | Cn1cncc1C(OCc1ccc(cc1NS(=O)(=O)c1cccc2ccccc12)C#N)c1ccc(cc1)C#N | 0.0026 | 8.585027 | Cn1cncc1C(OCc1ccc(C#N)cc1NS(=O)(=O)c1cccc2ccccc12)c1ccc(C#N)cc1 | 1.332791 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.